Information card for entry 4519027

Structure parameters

• Formula: C16 H16 N O P S
• Calculated formula: C16 H16 N O P S
• SMILES: S=C(P(=O)(c1ccccc1)c1ccccc1)NCC=C
• Title of publication: Catalyst-free Hydrophosphinylation of Isocyanates and Isothiocyanates under Low-Added-Solvent Conditions
• Authors of publication: Huke, Cameron D.; Taylor, Laurence J.; Argent, Stephen P.; Kays, Deborah L.
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2021
• Journal volume: 9
• Journal issue: 32
• Pages of publication: 10704 - 10709
• a: 9.0779 ± 0.0001 Å
• b: 16.1069 ± 0.0002 Å
• c: 10.5344 ± 0.0001 Å
• α: 90°
• β: 102.06 ± 0.001°
• γ: 90°
• Cell volume: 1506.31 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No